2-(methoxymethyl)-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 549622
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C2CCOCC2)CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-21-13-16-17-10-14(11-18-16)12-19-4-6-20(7-5-19)15-2-8-22-9-3-15/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: LVFPFBMEWNOQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0308387
• LogD (pH = 7.4): -1.273979
• Log P: -0.0012945756
• 摩尔折射率: 86.8684 cm^3
• 极化性: 33.61325 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -0.73
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5